BioLiP

PDB

BioLiP

PDB CCD ID:

A1A2Q

Number of entries in BioLiP:

Chemical formula:

C15 H19 F3 N6 S

InChI:

InChI=1S/C15H19F3N6S/c16-15(17,18)11-8-22-14(25-11)24-12-5-6-20-13(23-12)21-7-9-1-3-10(19)4-2-9/h5-6,8-10H,1-4,7,19H2,(H2,20,21,22,23,24)/t9-,10+

InChIKey:

LWEHRGMIDUWUJW-AOOOYVTPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cnc(nc1Nc2ncc(s2)C(F)(F)F)NCC3CCC(CC3)N
CACTVS 3.385	N[CH]1CC[CH](CC1)CNc2nccc(Nc3sc(cn3)C(F)(F)F)n2
ACDLabs 12.01	NC1CCC(CC1)CNc1nc(Nc2ncc(s2)C(F)(F)F)ccn1
CACTVS 3.385	N[C@@H]1CC[C@@H](CC1)CNc2nccc(Nc3sc(cn3)C(F)(F)F)n2

Name:

N~2~-{[(1s,4s)-4-aminocyclohexyl]methyl}-N~4~-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidine-2,4-diamine

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).